3-cyclopropyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-1H-1,2,4-triazole

• ChemBase编号: 382620
• 分子式: C12H10F3N5S
• 平均质量: 313.3015096
• 单一同位素质量: 313.06090101
• SMILES: c12c(nn(c1sc(c1nc(n[nH]1)C1CC1)c2)C)C(F)(F)F
• Canonical SMILES: Cn1nc(c2c1sc(c2)c1[nH]nc(n1)C1CC1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N5S/c1-20-11-6(8(19-20)12(13,14)15)4-7(21-11)10-16-9(17-18-10)5-2-3-5/h4-5H,2-3H2,1H3,(H,16,17,18)
• InChIKey: RMHYLJQFQAMONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazol-5-yl]-1H-1,2,4-triazole
• 别名: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.478786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4721377
• LogD (pH = 7.4): 3.4388204
• Log P: 3.4725957
• 摩尔折射率: 92.6919 cm^3
• 极化性: 26.574553 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.24
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2